[(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate

C25H32O11 — CID 10529630

IUPAC[(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate
SMILESCC(=O)OCC1(O)C2[C@@H]3OC(=O)O[C@]34CC(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]2(C)CC[C@@H]1O)C4(C)C
InChIInChI=1S/C25H32O11/c1-11-14(28)9-25-20(35-21(31)36-25)18-23(6,8-7-15(29)24(18,32)10-33-12(2)26)19(30)17(34-13(3)27)16(11)22(25,4)5/h15,17-18,20,29,32H,7-10H2,1-6H3/t15-,17+,18?,20-,23+,24?,25+/m0/s1
InChIKeyYKKHDYNNWXRVMR-SAHHPBSESA-N
MW508.52 g/mol
LogP1.16
Rot. Bonds3

About [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate

[(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate (PubChem CID 10529630) has the molecular formula C25H32O11 and a molecular weight of 508.52 g/mol. Its IUPAC name is [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate
PubChem CID10529630
Molecular FormulaC25H32O11
Molecular Weight508.52 g/mol
Exact Mass508.19
IUPAC Name[(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate
SMILESCC(=O)OCC1(O)C2[C@@H]3OC(=O)O[C@]34CC(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]2(C)CC[C@@H]1O)C4(C)C
InChIInChI=1S/C25H32O11/c1-11-14(28)9-25-20(35-21(31)36-25)18-23(6,8-7-15(29)24(18,32)10-33-12(2)26)19(30)17(34-13(3)27)16(11)22(25,4)5/h15,17-18,20,29,32H,7-10H2,1-6H3/t15-,17+,18?,20-,23+,24?,25+/m0/s1
InChIKeyYKKHDYNNWXRVMR-SAHHPBSESA-N
XLogP1.16
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate with MolForge

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Related Compounds

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[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
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[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
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Excavatolide Z
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excavatolide D
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Excavatolide E
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stecholide N
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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate?
The IUPAC name of [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate (CID 10529630) is [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate.
What is the SMILES notation for [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate?
The canonical SMILES for [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate is CC(=O)OCC1(O)C2[C@@H]3OC(=O)O[C@]34CC(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]2(C)CC[C@@H]1O)C4(C)C.
What is the InChIKey of [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate?
The InChIKey is YKKHDYNNWXRVMR-SAHHPBSESA-N. The full InChI is InChI=1S/C25H32O11/c1-11-14(28)9-25-20(35-21(31)36-25)18-23(6,8-7-15(29)24(18,32)10-33-12(2)26)19(30)17(34-13(3)27)16(11)22(25,4)5/h15,17-18,20,29,32H,7-10H2,1-6H3/t15-,17+,18?,20-,23+,24?,25+/m0/s1.
What are the key properties of [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate?
[(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate has a molecular weight of 508.52 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate is sourced from PubChem (CID 10529630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).